2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid

C11H7F3N4O3 — CID 66288564

IUPAC2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)Nc2cc(F)c(F)cc2F)nn1
InChIInChI=1S/C11H7F3N4O3/c12-5-1-7(14)8(2-6(5)13)15-11(21)9-3-18(17-16-9)4-10(19)20/h1-3H,4H2,(H,15,21)(H,19,20)
InChIKeyPTUIZURBQNIQKC-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.03
Rot. Bonds4

About 2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid

2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 66288564) has the molecular formula C11H7F3N4O3 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID66288564
Molecular FormulaC11H7F3N4O3
Molecular Weight300.20 g/mol
Exact Mass300.05
IUPAC Name2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)Nc2cc(F)c(F)cc2F)nn1
InChIInChI=1S/C11H7F3N4O3/c12-5-1-7(14)8(2-6(5)13)15-11(21)9-3-18(17-16-9)4-10(19)20/h1-3H,4H2,(H,15,21)(H,19,20)
InChIKeyPTUIZURBQNIQKC-UHFFFAOYSA-N
XLogP1.03
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(5-chloro-2-fluorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288119
2-[4-[(5-fluoro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66287910
2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289358
2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288769
2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66290398
1-(2-aminoethyl)-N-(4-bromo-2,5-difluorophenyl)triazole-4-carboxamide
CID 107611622
2-[4-[(4-bromo-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66291024
1-benzyl-N-(2,4-difluorophenyl)triazole-4-carboxamide
CID 18152169
2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288965
1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide
CID 18152200
2-[4-(1,3-thiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290806
2-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66289567

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid (CID 66288564) is 2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)Nc2cc(F)c(F)cc2F)nn1.
What is the InChIKey of 2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is PTUIZURBQNIQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4O3/c12-5-1-7(14)8(2-6(5)13)15-11(21)9-3-18(17-16-9)4-10(19)20/h1-3H,4H2,(H,15,21)(H,19,20).
What are the key properties of 2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 300.20 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66288564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).